Information card for entry 1513340

Structure parameters

• Common name: Thiosemicarbazone
• Formula: C18 H19 N3 O S2
• Calculated formula: C18 H19 N3 O S2
• SMILES: NC(=S)N/N=C/c1c2ccccc2cc2c1cccc2.CS(=O)C
• Title of publication: Monitoring Cellular Uptake and Cytotoxicity of Copper(II) Complex Using a Fluorescent Anthracene Thiosemicarbazone Ligand.
• Authors of publication: Kate, Anup N.; Kumbhar, Anupa A.; Khan, Ayesha A.; Joshi, Pranaya V.; Puranik, Vedavati G.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 102
• a: 6.0514 ± 0.0001 Å
• b: 30.4883 ± 0.0005 Å
• c: 9.9339 ± 0.0002 Å
• α: 90°
• β: 94.478 ± 0.0007°
• γ: 90°
• Cell volume: 1827.18 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No